2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine

C17H21ClN2O — CID 80656918

IUPAC2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine
SMILESCc1cc(Cl)nc(COc2ccc(C(C)(C)C)cc2C)n1
InChIInChI=1S/C17H21ClN2O/c1-11-8-13(17(3,4)5)6-7-14(11)21-10-16-19-12(2)9-15(18)20-16/h6-9H,10H2,1-5H3
InChIKeyKETZHDDGKDXWEA-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.62
Rot. Bonds3

About 2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine

2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine (PubChem CID 80656918) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine.

Molecular Properties

Compound Name2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine
PubChem CID80656918
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine
SMILESCc1cc(Cl)nc(COc2ccc(C(C)(C)C)cc2C)n1
InChIInChI=1S/C17H21ClN2O/c1-11-8-13(17(3,4)5)6-7-14(11)21-10-16-19-12(2)9-15(18)20-16/h6-9H,10H2,1-5H3
InChIKeyKETZHDDGKDXWEA-UHFFFAOYSA-N
XLogP4.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-dichloro-2-[(4-chloro-2-methylphenoxy)methyl]pyrimidine
CID 82169650
4-chloro-2-[(2-methoxyphenoxy)methyl]-6-methylpyrimidine
CID 15561345
8-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-2-methylquinoline
CID 80656920
2-[(5-bromo-2-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine
CID 114672189
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine
CID 43557498
4-chloro-6-methyl-2-[(3-methylphenoxy)methyl]pyrimidine
CID 15561342
2-[(2-bromo-6-methoxyphenoxy)methyl]-4-chloro-6-methylpyrimidine
CID 83140307
5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole
CID 78878847
4-chloro-2-[(3-chloro-4-fluorophenoxy)methyl]-6-methylpyrimidine
CID 80664866
3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-N,N-dimethylaniline
CID 80664031
4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
CID 43351908
2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile
CID 80663555

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine?
The IUPAC name of 2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine (CID 80656918) is 2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine.
What is the SMILES notation for 2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine?
The canonical SMILES for 2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine is Cc1cc(Cl)nc(COc2ccc(C(C)(C)C)cc2C)n1.
What is the InChIKey of 2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine?
The InChIKey is KETZHDDGKDXWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-11-8-13(17(3,4)5)6-7-14(11)21-10-16-19-12(2)9-15(18)20-16/h6-9H,10H2,1-5H3.
What are the key properties of 2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine?
2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine has a molecular weight of 304.82 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine is sourced from PubChem (CID 80656918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).